GENERAL INFO

Title: eptc_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369548
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H19NOS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -882.805492197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5898 2.9313 1.0444 3.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3504 -88.3126 -85.8009 -3.5047 -0.2692 -2.7362

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Energies

Energy Value Units
SCF Done: -882.805492197 Eh
Zero-point correction 0.272698 Eh
Thermal correction to Energy 0.288517 Eh
Thermal correction to Enthalpy 0.289461 Eh
Thermal correction to Gibbs Free Energy 0.227840 Eh
Sum of electronic and zero-point Energies -882.532794 Eh
Sum of electronic and thermal Energies -882.516976 Eh
Sum of electronic and thermal Enthalpies -882.516031 Eh
Sum of electronic and thermal Free Energies -882.577652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5898 2.9313 1.0444 3.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3504 -88.3126 -85.8009 -3.5047 -0.2692 -2.7362

JOB |

Energies

Energy Value Units
SCF Done: -882.805492197 Eh

Energy Value Units
HF -882.8054922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5898 2.9313 1.0444 3.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3504 -88.3126 -85.8009 -3.5047 -0.2692 -2.7362

JOB |

Energies

Energy Value Units
SCF Done: -882.805492197 Eh

Energy Value Units
HF -882.8054922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5898 2.9313 1.0444 3.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3504 -88.3126 -85.8009 -3.5047 -0.2692 -2.7362

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -882.842529998 Eh

Energy Value Units
HF -882.84253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5233 2.9157 1.0425 3.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2568 -88.0784 -85.5097 -3.4411 -0.2581 -2.7483

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